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@ai-chem

Center for AI in Chemistry

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  1. DESignSolvents Public

    Jupyter Notebook 3

  2. DiZyme Public

    Jupyter Notebook 3

  3. GEMCODE Public

    [NeurIPS 2024] Official impl. of "Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability". An automated screening pipeline leveraging hybridization of generative AI and …

    Jupyter Notebook 9

  4. nanoMINER Public

    nanoMINER: Multimodal Information Extraction for Nanomaterials

    Jupyter Notebook 6

  5. MagnetExchangeBias Public

    Jupyter Notebook 2

  6. Drug-Nanoparticle-Synergy Public

    Jupyter Notebook

Repositories

Showing 10 of 20 repositories
  • cimm-toolkit Public

    Technical aspects of Chemoinformatics and Molecular Modeling

    0 MIT 0 0 0 Updated Apr 5, 2025
  • CDEB Public

    Chemical Data Extraction Benchmarks

    0 MIT 1 0 0 Updated Apr 4, 2025
  • Syk_inhibitors Public

    Integrating QSAR Modelling with Reinforcement Learning for Novel Syk Inhibitor Discovery

    Jupyter Notebook 1 1 0 0 Updated Mar 10, 2025
  • nanoMINER Public

    nanoMINER: Multimodal Information Extraction for Nanomaterials

    Jupyter Notebook 6 0 0 0 Updated Feb 18, 2025
  • Benzimidazole-Hybrid-Antibiotic-Discovery Public
    Jupyter Notebook 0 0 0 0 Updated Jan 16, 2025
  • MagnetExchangeBias Public
    Jupyter Notebook 2 0 0 0 Updated Dec 19, 2024
  • GEMCODE Public

    [NeurIPS 2024] Official impl. of "Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability". An automated screening pipeline leveraging hybridization of generative AI and evolutionary optimization for pharmaceutical co-crystal design.

    Jupyter Notebook 9 MIT 0 0 0 Updated Oct 23, 2024
  • DiMag Public
    Python 3 0 0 0 Updated Oct 4, 2024
  • Drug-Nanoparticle-Synergy Public
    Jupyter Notebook 0 0 0 0 Updated Oct 4, 2024
  • ophthalmic_drugs Public

    De novo synthesis of eye drops

    Jupyter Notebook 1 0 0 0 Updated Sep 23, 2024
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